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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CF3CHF2 (pentafluoroethane)
1A' CS
1910171554
InChI=1S/C2HF5/c3-1(4)2(5,6)7/h1H INChIKey=GTLACDSXYULKMZ-UHFFFAOYSA-N
HF/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.1185 |
-0.6004 |
0.0000 |
|
0.0220 |
0.1164 |
-0.6004 |
| C2 |
-0.5930 |
0.7512 |
0.0000 |
|
-0.1102 |
-0.5826 |
0.7512 |
| F3 |
1.4156 |
-0.4640 |
0.0000 |
|
0.2632 |
1.3909 |
-0.4640 |
| F4 |
-0.2286 |
-1.2866 |
1.0605 |
|
0.9995 |
-0.4218 |
-1.2866 |
| F5 |
-0.2286 |
-1.2866 |
-1.0605 |
|
-1.0845 |
-0.0275 |
-1.2866 |
| F6 |
-0.2286 |
1.4338 |
-1.0741 |
|
-1.0978 |
-0.0249 |
1.4338 |
| F7 |
-0.2286 |
1.4338 |
1.0741 |
|
1.0128 |
-0.4243 |
1.4338 |
| H8 |
-1.6637 |
0.6214 |
0.0000 |
|
-0.3093 |
-1.6347 |
0.6214 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
F6 |
F7 |
H8 |
| C1 |
|
1.5274 |
1.3043 |
1.3100 |
1.3100 |
2.3264 |
2.3264 |
2.1608 |
| C2 |
1.5274 |
| 2.3476 |
2.3260 |
2.3260 |
1.3238 |
1.3238 |
1.0786 |
| F3 |
1.3043 |
2.3476 |
| 2.1224 |
2.1224 |
2.7311 |
2.7311 |
3.2651 |
| F4 |
1.3100 |
2.3260 |
2.1224 |
| 2.1209 |
3.4579 |
2.7205 |
2.6124 |
| F5 |
1.3100 |
2.3260 |
2.1224 |
2.1209 |
| 2.7205 |
3.4579 |
2.6124 |
| F6 |
2.3264 |
1.3238 |
2.7311 |
3.4579 |
2.7205 |
| 2.1481 |
1.9681 |
| F7 |
2.3264 |
1.3238 |
2.7311 |
2.7205 |
3.4579 |
2.1481 |
| 1.9681 |
| H8 |
2.1608 |
1.0786 |
3.2651 |
2.6124 |
2.6124 |
1.9681 |
1.9681 |
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Maximum atom distance is 3.4579Å
between atoms F4 and F6.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F6 |
109.153 |
|
C1 |
C2 |
F7 |
109.153 |
|
C2 |
C1 |
F3 |
111.761 |
|
C2 |
C1 |
F4 |
109.885 |
|
C2 |
C1 |
F5 |
109.885 |
|
F3 |
C1 |
F4 |
108.560 |
|
F3 |
C1 |
F5 |
108.560 |
|
F4 |
C1 |
F5 |
108.102 |
|
F6 |
C2 |
F7 |
108.460 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
110.850 |
|
F6 |
C2 |
H8 |
109.592 |
|
F7 |
C2 |
H8 |
109.592 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.